5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide

C18H24ClFN4OS2 — CID 129257903

IUPAC5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
SMILESO=S(Nc1nccs1)c1cc(Cl)c(NCCCCNC2CCCC2)cc1F
InChIInChI=1S/C18H24ClFN4OS2/c19-14-11-17(27(25)24-18-23-9-10-26-18)15(20)12-16(14)22-8-4-3-7-21-13-5-1-2-6-13/h9-13,21-22H,1-8H2,(H,23,24)
InChIKeyODWYXAAZIHRKQQ-UHFFFAOYSA-N
MW431.00 g/mol
LogP4.79
Rot. Bonds10

About 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide

5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide (PubChem CID 129257903) has the molecular formula C18H24ClFN4OS2 and a molecular weight of 431.00 g/mol. Its IUPAC name is 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide.

Molecular Properties

Compound Name5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
PubChem CID129257903
Molecular FormulaC18H24ClFN4OS2
Molecular Weight431.00 g/mol
Exact Mass430.11
IUPAC Name5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
SMILESO=S(Nc1nccs1)c1cc(Cl)c(NCCCCNC2CCCC2)cc1F
InChIInChI=1S/C18H24ClFN4OS2/c19-14-11-17(27(25)24-18-23-9-10-26-18)15(20)12-16(14)22-8-4-3-7-21-13-5-1-2-6-13/h9-13,21-22H,1-8H2,(H,23,24)
InChIKeyODWYXAAZIHRKQQ-UHFFFAOYSA-N
XLogP4.79
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.00
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 145336069
5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 166786071
5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 155072684
N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
CID 170092394
5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251785
5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 145336079
4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523842
5-chloro-2-fluoro-4-[5-(piperidin-3-ylmethylamino)pentylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523080
5-chloro-2-fluoro-4-[4-[[(1R,4R,5R,7S)-5-methyl-2-azabicyclo[2.2.1]heptan-7-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 146572464
5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523234
5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 161424157
N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine
CID 134536330

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide?
The IUPAC name of 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide (CID 129257903) is 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide.
What is the SMILES notation for 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide?
The canonical SMILES for 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide is O=S(Nc1nccs1)c1cc(Cl)c(NCCCCNC2CCCC2)cc1F.
What is the InChIKey of 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide?
The InChIKey is ODWYXAAZIHRKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN4OS2/c19-14-11-17(27(25)24-18-23-9-10-26-18)15(20)12-16(14)22-8-4-3-7-21-13-5-1-2-6-13/h9-13,21-22H,1-8H2,(H,23,24).
What are the key properties of 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide?
5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide has a molecular weight of 431.00 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide is sourced from PubChem (CID 129257903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).